N-[6-[4-[2-(3,5-difluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

C33H31F5N6O4 — CID 67391037

About N-[6-[4-[2-(3,5-difluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

N-[6-[4-[2-(3,5-difluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 67391037) has the molecular formula C33H31F5N6O4 and a molecular weight of 670.64 g/mol. Its IUPAC name is N-[6-[4-[2-(3,5-difluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[6-[4-[2-(3,5-difluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
• PubChem CID: 67391037
• Molecular Formula: C33H31F5N6O4
• Molecular Weight: 670.64 g/mol
• Exact Mass: 670.23
• IUPAC Name: N-[6-[4-[2-(3,5-difluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
• SMILES: O=C(Nc1ccc(N2CCN(C(=O)C(O)c3cc(F)cc(F)c3)CC2)nc1)c1oc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F
• InChI: InChI=1S/C33H31F5N6O4/c34-23-16-22(17-24(35)18-23)27(45)31(47)43-14-12-42(13-15-43)26-7-6-25(19-39-26)40-30(46)28-29(33(36,37)38)41-32(48-28)44-10-8-21(9-11-44)20-4-2-1-3-5-20/h1-7,16-19,21,27,45H,8-15H2,(H,40,46)
• InChIKey: AQLZJVAFQABAPK-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 115.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.64
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[2-(3,5-difluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?

The IUPAC name of N-[6-[4-[2-(3,5-difluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 67391037) is N-[6-[4-[2-(3,5-difluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

What is the SMILES notation for N-[6-[4-[2-(3,5-difluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?

The canonical SMILES for N-[6-[4-[2-(3,5-difluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)C(O)c3cc(F)cc(F)c3)CC2)nc1)c1oc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F.

What is the InChIKey of N-[6-[4-[2-(3,5-difluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?

The InChIKey is AQLZJVAFQABAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F5N6O4/c34-23-16-22(17-24(35)18-23)27(45)31(47)43-14-12-42(13-15-43)26-7-6-25(19-39-26)40-30(46)28-29(33(36,37)38)41-32(48-28)44-10-8-21(9-11-44)20-4-2-1-3-5-20/h1-7,16-19,21,27,45H,8-15H2,(H,40,46).

What are the key properties of N-[6-[4-[2-(3,5-difluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?

N-[6-[4-[2-(3,5-difluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 670.64 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[2-(3,5-difluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 67391037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).